![2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile structure](/static/products/801/80154-63-8.png)
2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile
TL;DR: 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile (CAS 80154-63-8) is a chemical compound with molecular formula C13H7ClN2O2S and molecular weight 289.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
Also Known As: 2-[(4-chlorophenyl)thio]-5-nitrobenzonitrile, Maybridge1_001699, 2-((4-Chlorophenyl)thio)-5-nitrobenzonitrile, 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile, 2-[(4-chlorophenyl)sulfanyl]-5-nitrobenzonitrile
| Molecular Formula | C13H7ClN2O2S |
|---|---|
| Molecular Weight | 289.99 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 94.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 289.99167 |
| Heavy Atoms | 19 |
| Complexity | 371.0 |
Chemical Identifiers
| CAS Number | 80154-63-8 |
|---|---|
| SMILES | C1=CC(=CC=C1SC2=C(C=C(C=C2)[N+](=O)[O-])C#N)Cl |
| InChIKey | WEYGMQKYVNIHJT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile (CAS 80154-63-8), with molecular formula C13H7ClN2O2S and molecular weight 289.99 g/mol. IUPAC: 2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile.
Chemical Property Profile of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile
Property Insights of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile
The XLogP value of 4.2 indicates that 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile. Following Lipinski's Rule of Five, 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile?
The CAS number of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile is 80154-63-8.
What is the molecular formula of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile?
The molecular formula of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile is C13H7ClN2O2S.
What is the molecular weight of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile?
The molecular weight of 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile is 289.99 g/mol.
Where can I buy 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile?
You can request a quote for 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[(4-Chlorophenyl)thio]-5-nitrobenzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.